ACCESSION: MSBNK-BS-BS001164
RECORD_TITLE: 3-(4'O-Malonyl)Rha(1-2)Gal(1-2)GluA-Soyasaponenol B( NMR); LC-ESI-QTOF; MS2; CE:57 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.12.12)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 3-(4'O-Malonyl)Rha(1-2)Gal(1-2)GluA-Soyasaponenol B( NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₅₁H₈₀O₂₁
CH$EXACT_MASS: 1028.5192
CH$SMILES: C1[C@@H]([C@@](C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)([C@@H](CC(C5)(C)C)O)C)[H])C)C)C)(CO)C)O[C@@H]6O[C@@H]([C@H]([C@@H]([C@H]6O[C@@H]7O[C@@H]([C@@H]([C@@H]([C@H]7O[C@@H]8O[C@H]([C@@H]([C@H]([C@H]8O)O)OC(=O)CC(O)=O)C)O)O)CO)O)O)C(O)=O
CH$IUPAC: InChI=1S/C51H80O21/c1-22-38(69-31(57)17-30(55)56)36(62)37(63)43(66-22)71-40-33(59)32(58)25(20-52)67-44(40)72-41-35(61)34(60)39(42(64)65)70-45(41)68-29-12-13-48(5)26(49(29,6)21-53)11-14-51(8)27(48)10-9-23-24-18-46(2,3)19-28(54)47(24,4)15-16-50(23,51)7/h9,22,24-29,32-41,43-45,52-54,58-63H,10-21H2,1-8H3,(H,55,56)(H,64,65)/t22-,24-,25+,26?,27?,28+,29-,32-,33-,34-,35-,36-,37+,38-,39-,40+,41+,43-,44-,45+,47+,48-,49+,50+,51+/m0/s1
CH$LINK: INCHIKEY UPFQKOYQKKVLFU-NJYNVVEYSA-N
CH$LINK: PUBCHEM CID:134771145

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 57 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.043
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-1500
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min
AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid
AC$CHROMATOGRAPHY: RETENTION_TIME 1086 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 1027.505
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-001i-0000000009-6482c10d8c5cb7203df1
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  99.008 14 14
  99.044 1 1
  101.023 19 19
  112.017 2 2
  113.024 22 22
  114.029 1 1
  119.034 5 5
  131.034 3 3
  139.005 2 2
  143.032 3 3
  145.051 7 7
  157.011 1 1
  157.015 6 6
  161.046 3 3
  205.071 17 17
  247.082 20 20
  286.022 1 1
  286.184 1 1
  287.704 1 1
  289.093 13 13
  409.348 1 1
  437.344 2 2
  455.349 3 3
  457.371 8 8
  597.380 2 2
  615.389 18 18
  616.393 5 5
  733.449 2 2
  879.508 13 13
  880.510 8 8
  923.502 7 7
  941.509 23 23
  942.508 6 6
  965.509 6 6
  983.522 999 999
  984.525 541 541
  984.657 1 1
  985.528 162 162
  986.531 25 25
  1260.365 1 1
//